3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

C27H20F3N3S — CID 70163454

IUPAC3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C27H20F3N3S/c1-16-7-12-24(17(2)13-16)34-26-25(31-21-10-8-20(9-11-21)27(28,29)30)32-22-14-18-5-3-4-6-19(18)15-23(22)33-26/h3-15H,1-2H3,(H,31,32)
InChIKeyHUZJFMXMPKWLBA-UHFFFAOYSA-N
MW475.54 g/mol
LogP8.31
Rot. Bonds4

About 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine

3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (PubChem CID 70163454) has the molecular formula C27H20F3N3S and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
PubChem CID70163454
Molecular FormulaC27H20F3N3S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Name3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine
SMILESCc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C27H20F3N3S/c1-16-7-12-24(17(2)13-16)34-26-25(31-21-10-8-20(9-11-21)27(28,29)30)32-22-14-18-5-3-4-6-19(18)15-23(22)33-26/h3-15H,1-2H3,(H,31,32)
InChIKeyHUZJFMXMPKWLBA-UHFFFAOYSA-N
XLogP8.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine (CID 70163454) is 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is Cc1ccc(Sc2nc3cc4ccccc4cc3nc2Nc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
The InChIKey is HUZJFMXMPKWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3S/c1-16-7-12-24(17(2)13-16)34-26-25(31-21-10-8-20(9-11-21)27(28,29)30)32-22-14-18-5-3-4-6-19(18)15-23(22)33-26/h3-15H,1-2H3,(H,31,32).
What are the key properties of 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine?
3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine has a molecular weight of 475.54 g/mol, XLogP of 8.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanyl-N-[4-(trifluoromethyl)phenyl]benzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).